Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018966
Preview
| Coordinates | 2018966.cif |
|---|---|
| Structure factors | 2018966.hkl |
| Original IUCr paper | HTML |
| Common name | sulfamethazinium 5-nitrosalicylate |
|---|---|
| Chemical name | 2-(4-Aminobenzenesulfonamido)-4,6-dimethylpyrimidinium 2-hydroxy-5-nitrobenzoate |
| Formula | C19 H19 N5 O7 S |
| Calculated formula | C19 H19 N5 O7 S |
| SMILES | S(=O)(=O)(Nc1[nH+]c(cc(n1)C)C)c1ccc(N)cc1.Oc1c(cc(N(=O)=O)cc1)C(=O)[O-] |
| Title of publication | Proton-transfer compounds with 4-amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (sulfamethazine): the structures and hydrogen bonding in the salts with 5-nitrosalicylic acid and picric acid |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 538 - 543 |
| a | 13.1611 ± 0.0002 Å |
| b | 14.0977 ± 0.0002 Å |
| c | 22.1219 ± 0.0003 Å |
| α | 90° |
| β | 90.094 ± 0.002° |
| γ | 90° |
| Cell volume | 4104.52 ± 0.1 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018966.cif 2018966.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018966.cif 2018966.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018966.cif 2018966.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018966.cif 2018966.hkl |
| 86613 | 2013-07-11 | cif/ Adding structures of 2018966, 2018967 via cif-deposit CGI script. |
2018966.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.